GENERAL INFO

Title: 000238384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12ClN5S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1879.07339981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0221 1.8132 -0.1218 2.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9678 -123.7924 -123.8361 -4.8897 2.9535 2.6984

JOB |

Energies

Energy Value Units
SCF Done: -1879.07338659 Eh
Zero-point correction 0.213267 Eh
Thermal correction to Energy 0.230463 Eh
Thermal correction to Enthalpy 0.231407 Eh
Thermal correction to Gibbs Free Energy 0.166257 Eh
Sum of electronic and zero-point Energies -1878.860120 Eh
Sum of electronic and thermal Energies -1878.842924 Eh
Sum of electronic and thermal Enthalpies -1878.841979 Eh
Sum of electronic and thermal Free Energies -1878.907129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5317 2.2433 0.1130 2.7187

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7930 -121.0168 -123.2921 -9.9455 2.6480 2.1405

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